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Structure paper

TitleDiscovery of Highly Selective and Potent HDAC3 Inhibitors Based on a 2-Substituted Benzamide Zinc Binding Group.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 11, Page 2476-2483, Year 2020
Publish dateOct 2, 2020 (structure data deposition date)
AuthorsLiu, J. / Yu, Y. / Kelly, J. / Sha, D. / Alhassan, A.B. / Yu, W. / Maletic, M.M. / Duffy, J.L. / Klein, D.J. / Holloway, M.K. ...Liu, J. / Yu, Y. / Kelly, J. / Sha, D. / Alhassan, A.B. / Yu, W. / Maletic, M.M. / Duffy, J.L. / Klein, D.J. / Holloway, M.K. / Carroll, S. / Howell, B.J. / Barnard, R.J.O. / Wolkenberg, S. / Kozlowski, J.A.
External linksAcs Med. Chem. Lett. / PubMed:33335670
MethodsX-ray diffraction
Resolution1.26 - 2.68 Å
Structure data

PDB-7kbg:
Structure of Human HDAC2 in complex with a 2-substituted benzamide inhibitor (compound 20)
Method: X-RAY DIFFRACTION / Resolution: 1.26 Å

PDB-7kbh:
Structure of Human HDAC2 in complex with a 2-substituted benzamide inhibitor (compound 16)
Method: X-RAY DIFFRACTION / Resolution: 2.68 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-WBA:
N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-WBD:
2,5-dichloro-1H-benzimidazole

ChemComp-HOH:
WATER

ChemComp-WB4:
N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / HISTONE DEACETYLASE / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

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